No subject

mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o ainv.o blyp.o charg2.o 
charg3.o charge.o chfac.o chslv.o  corgga.o  cub_xc_back.o corlsd.o
dlu.o drho.o
 dfxhpbe.o dylm.o  efg.o  energy.o errclr.o errflg.o ev92.o    ev92ex.o
exch.o
 exch17.o exrevpbe.o  fithi.o fxhpbe.o gbass.o gcor.o  gea.o geaex.o 
getfft.o 
 getff1.o gpoint.o  grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o 
latgen.o 
 multfc.o multsu.o outerr.o  pbe1.o pbesol.o poissn.o potfac.o pwxad4.o
pwxad5.o
 qranf.o readstruct.o rean0.o rean1.o rean3.o  rean4.o  rotate.o  rotdef.o
 setff0.o  setff1.o  setfft.o setff2.o seval.o sevald.o sevaldd.o
sevali.o sevalin.o
 sicpbe.o sphbes.o  spline.o srolyl.o stern.o sumfac.o  suml.o th1.o
th2.o vpw91.o
 vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o  vxc26.o  vxclm2.o
vxcpw2.o vxi35.o
 vxi35a.o workf1.o xcener.o  xcpot.o  xcpot1.o xcpot3.o ykav.o  ylm.o
zfft3d.o
 sicpbe_tpss.o corpbe_tpss.o fx_tpss.o dfxtpss.o rhopw.o b88.o wc05.o
eramps.o
 epot1.o rpbe.o brj.o
 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
 -L/opt/intel/mkl/10.0.1.014/lib/em64t -L/opt/intel/mkl/10.0.1.014/lib/em64t
 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_core -lmkl_intel_lp64
 -lmkl_solver_lp64_sequential -lmkl_em64t -lmkl_sequential
-lmkl_intel_thread
 -lmkl_lapack -lmkl_cdft -lmkl_cdft_core -lmkl_solver_lp64 -lguide
-lpthread
/usr/local/openmpi-1.2.7/intel/lib/libmpi.so: undefined reference to
`__intel_sse2_strlen'
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/home/kakhaber/WIEN2K_2/SRC_lapw0'
make: *** [para] Error 2

Then I  tried  LDFLAGS: $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t
-static.
Compilation gives the error:
mpif90 -o lapw0_mpi .................................................
ld: cannot find -lmpi_f90
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/home/kakhaber/WIEN2K_2/SRC_lapw0'
make: *** [para] Error 2

though openmpi-1.2.7/intel/lib contains this library.

I found out from the mailing list that openmpi is problematic for both
compilation and running of the code.
Therefore I decided to try mpich_1.2.5.3 with same mkl 10.0.1.014.
Compilation was successful.
My test run of  a serial version of the program as well as of k-point
parallel version was successful, but the MPI version failed with the error:

Calculating GaAsB2 in /home/kakhaber/wien_work/GaAsB2
on node112 with PID 14329

    start     (Tue Apr 20 23:07:36 CEST 2010) with lapw0 (40/99 to go)

    cycle 1     (Tue Apr 20 23:07:36 CEST 2010)     (40/99 to go)

>   lapw0 -p    (23:07:36) starting parallel lapw0 at Tue Apr 20
23:07:37 CEST 2010
-------- .machine1 : 2 processors
node112:1 node110:1
--------
0.044u 0.112s 0:06.38 2.3%    0+0k 840+144io 5pf+0w
error: command   /home/kakhaber/WIEN2K_2/lapw0para -c lapw0.def   failed

>   stop error 

My machine file looks as follows:
granularity:1
1:node112 node110
lapw0:node112:1 node110:1

Then I tried the compilation with mvapich-0.9.8-inmtel.
Compilation gives the errors:

Compile time errors (if any) were:
SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2

mpif90 -o lapw0_mpi ..........................
ld: cannot find -lmpichf90nc
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/home/kakhaber/WIEN2K_2/SRC_lapw0'
make: *** [para] Error 2

though mvapich-0.9.8-inmtel/lib contains this library.

As a summary, I have two questions:
1) Why the compilation with mpich was successful, while the compilation
with openmpi and mvapich failed?
2) What is the reason of  MPI run-time error in case of installation
with mpich?

I will be thankful  for any  suggestions.

Kakhaber Jandieri